ethyl 4,4-difluoro-3-iminobutanoate

C6H9F2NO2 — CID 54398085

IUPACethyl 4,4-difluoro-3-iminobutanoate
SMILES[H]/N=C(/CC(=O)OCC)C(F)F
InChIInChI=1S/C6H9F2NO2/c1-2-11-5(10)3-4(9)6(7)8/h6,9H,2-3H2,1H3/b9-4-
InChIKeyVLLGULHOJJDMOY-WTKPLQERSA-N
MW165.14 g/mol
LogP1.22
Rot. Bonds4

About ethyl 4,4-difluoro-3-iminobutanoate

ethyl 4,4-difluoro-3-iminobutanoate (PubChem CID 54398085) has the molecular formula C6H9F2NO2 and a molecular weight of 165.14 g/mol. Its IUPAC name is ethyl 4,4-difluoro-3-iminobutanoate.

Molecular Properties

Compound Nameethyl 4,4-difluoro-3-iminobutanoate
PubChem CID54398085
Molecular FormulaC6H9F2NO2
Molecular Weight165.14 g/mol
Exact Mass165.06
IUPAC Nameethyl 4,4-difluoro-3-iminobutanoate
SMILES[H]/N=C(/CC(=O)OCC)C(F)F
InChIInChI=1S/C6H9F2NO2/c1-2-11-5(10)3-4(9)6(7)8/h6,9H,2-3H2,1H3/b9-4-
InChIKeyVLLGULHOJJDMOY-WTKPLQERSA-N
XLogP1.22
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.14
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-difluoro-3-iminobutanoate?
The IUPAC name of ethyl 4,4-difluoro-3-iminobutanoate (CID 54398085) is ethyl 4,4-difluoro-3-iminobutanoate.
What is the SMILES notation for ethyl 4,4-difluoro-3-iminobutanoate?
The canonical SMILES for ethyl 4,4-difluoro-3-iminobutanoate is [H]/N=C(/CC(=O)OCC)C(F)F.
What is the InChIKey of ethyl 4,4-difluoro-3-iminobutanoate?
The InChIKey is VLLGULHOJJDMOY-WTKPLQERSA-N. The full InChI is InChI=1S/C6H9F2NO2/c1-2-11-5(10)3-4(9)6(7)8/h6,9H,2-3H2,1H3/b9-4-.
What are the key properties of ethyl 4,4-difluoro-3-iminobutanoate?
ethyl 4,4-difluoro-3-iminobutanoate has a molecular weight of 165.14 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-difluoro-3-iminobutanoate is sourced from PubChem (CID 54398085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).